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NCID-ZINC04792303

 MMsINC code: MMs02406632
Type: Neutral
Formula: C22H48N+
SMILES:   [N+](CCCCCC)(CCCCCC)(CCCCCC)CCCC
InChI:   InChI=1/C22H48N/c1-5-9-13-16-20-23(19-12-8-4,21-17-14-10-6-2)22-18-15-11-7-3/h5-22H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.633 g/mol  logS: -6.62617  SlogP: 7.3442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671207  Sterimol/B1: 2.39228  Sterimol/B2: 2.74278  Sterimol/B3: 3.30984
  Sterimol/B4: 14.745  Sterimol/L: 19.641 
 
 Surface and Volume Properties
  Accessible surface: 746.848  Positive charged surface: 600.744  Negative charged surface: 146.104  Volume: 411
  Hydrophobic surface: 639.104  Hydrophilic surface: 107.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.